N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine

C17H27NO — CID 63504448

IUPACN-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine
SMILESCc1ccc(OCCNC2CCCCCC2)cc1C
InChIInChI=1S/C17H27NO/c1-14-9-10-17(13-15(14)2)19-12-11-18-16-7-5-3-4-6-8-16/h9-10,13,16,18H,3-8,11-12H2,1-2H3
InChIKeyZXFRGRNOHOXOML-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.99
Rot. Bonds5

About N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine

N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine (PubChem CID 63504448) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine
PubChem CID63504448
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine
SMILESCc1ccc(OCCNC2CCCCCC2)cc1C
InChIInChI=1S/C17H27NO/c1-14-9-10-17(13-15(14)2)19-12-11-18-16-7-5-3-4-6-8-16/h9-10,13,16,18H,3-8,11-12H2,1-2H3
InChIKeyZXFRGRNOHOXOML-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-fluoro-4-methylphenoxy)ethyl]cycloheptanamine
CID 107170950
N-[2-(3-methylphenoxy)ethyl]cyclopentanamine
CID 54798962
N-(cyclopentylmethyl)-2-(3,4-dimethylphenoxy)ethanamine
CID 62571201
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]cycloheptanamine
CID 63516362
N-[2-[(2-methyl-1,3-dihydroisoindol-5-yl)oxy]ethyl]cyclopentanamine
CID 59274109
N-[2-(4-fluorophenoxy)ethyl]cyclohexanamine
CID 46835310
N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 63504887
N-[2-(2,4,6-trimethylphenoxy)ethyl]cyclohexanamine
CID 63517327
1-(cyclopentylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 2967956
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
N-[2-(2-methylphenoxy)ethyl]cycloheptanamine
CID 60688107
N-[2-(3-chloro-4-fluorophenoxy)ethyl]cyclopentanamine
CID 55093016

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine?
The IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine (CID 63504448) is N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine.
What is the SMILES notation for N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine?
The canonical SMILES for N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine is Cc1ccc(OCCNC2CCCCCC2)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine?
The InChIKey is ZXFRGRNOHOXOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-14-9-10-17(13-15(14)2)19-12-11-18-16-7-5-3-4-6-8-16/h9-10,13,16,18H,3-8,11-12H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine?
N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine has a molecular weight of 261.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine is sourced from PubChem (CID 63504448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).